N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine

C13H20F2N2O — CID 115251390

IUPACN'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine
SMILESCCC(CN)CN(C)c1cc(F)c(OC)cc1F
InChIInChI=1S/C13H20F2N2O/c1-4-9(7-16)8-17(2)12-5-11(15)13(18-3)6-10(12)14/h5-6,9H,4,7-8,16H2,1-3H3
InChIKeyZXDODVHFRBAENT-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.39
Rot. Bonds6

About N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine

N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine (PubChem CID 115251390) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine
PubChem CID115251390
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC NameN'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine
SMILESCCC(CN)CN(C)c1cc(F)c(OC)cc1F
InChIInChI=1S/C13H20F2N2O/c1-4-9(7-16)8-17(2)12-5-11(15)13(18-3)6-10(12)14/h5-6,9H,4,7-8,16H2,1-3H3
InChIKeyZXDODVHFRBAENT-UHFFFAOYSA-N
XLogP2.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(2,5-dimethoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251309
2-ethyl-N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251725
N'-(4-ethoxy-3-fluorophenyl)-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251344
2-ethyl-N'-(4-methoxy-2,3,5-trimethylphenyl)-N'-methylpropane-1,3-diamine
CID 115251353
2-ethyl-N'-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115251726
2-[(2-methoxy-N,5-dimethylanilino)methyl]butan-1-ol
CID 115250618
2-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 115251543
N'-[(2,4-dimethoxyphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251560
2-ethyl-N'-[(3-ethyl-4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 115251569
2-ethyl-N-(2-methoxy-5-methylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115254869
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
CID 116923225
2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208207

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine (CID 115251390) is N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine is CCC(CN)CN(C)c1cc(F)c(OC)cc1F.
What is the InChIKey of N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine?
The InChIKey is ZXDODVHFRBAENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-4-9(7-16)8-17(2)12-5-11(15)13(18-3)6-10(12)14/h5-6,9H,4,7-8,16H2,1-3H3.
What are the key properties of N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine?
N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine has a molecular weight of 258.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluoro-4-methoxyphenyl)-2-ethyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 115251390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).